BioLiP

PDB

BioLiP

PDB CCD ID:

MSZ

Number of entries in BioLiP:

Chemical formula:

C15 H10 Cl F3 O3

InChI:

InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m0/s1

InChIKey:

DDTQLPXXNHLBAB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)O[C@@H](c2ccc(cc2)Cl)C(=O)O)C(F)(F)F
CACTVS 3.385	OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
CACTVS 3.385	OC(=O)[C@@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
ACDLabs 12.01	Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)O)C(F)(F)F

Name:

(2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
Metaglidasen (S enantiomer)

ChEMBL:

CHEMBL4458573

ZINC:

ZINC000038846716

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).